Benzo(b)thiophene-3-carboxylic acid

C₉H₆O₂SCAS 5381-25-9178.20 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₉H₆O₂S
Molar mass: 178.20 g/mol
Exact mass: 178.0089 Da
logP: 2.60Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5381-25-9

SMILES

C1=CC=C2C(=C1)C(=CS2)C(=O)O

InChIKey

DRBLTQNCQJXSNU-UHFFFAOYSA-N

InChI

InChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

1-Benzothiophene-3-carboxylic acid

Work with Benzo(b)thiophene-3-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Bromo-1-benzothiophene-3-carboxylic acid7312-24-561 % similar 3-Acetylbenzothiophene26168-40-159 % similar 1,4-Naphthalenedicarboxylic acid605-70-957 % similar Phthalic acid88-99-352 % similar Benzo[b]thiophene-3-acetic acid1131-09-550 % similar 1-Naphthoic acid86-55-550 % similar 4-Quinolinecarboxylic acid486-74-849 % similar Diphenic acid482-05-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzo[b]thiophene-2-carboxylic acid6314-28-9

Elsewhere

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